ACCESSION: MSBNK-Athens_Univ-AU155702
RECORD_TITLE: Temazepam; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.07
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1557

CH$NAME: Temazepam
CH$NAME: 7-chloro-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₃ClN₂O₂
CH$EXACT_MASS: 300.0665553
CH$SMILES: CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3
CH$LINK: CAS 846-50-4
CH$LINK: CHEBI 9435
CH$LINK: KEGG D00370
CH$LINK: PUBCHEM CID:5391
CH$LINK: INCHIKEY SEQDDYPDSLOBDC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5198
CH$LINK: COMPTOX DTXSID8021309

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.4 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 301.0739
MS$FOCUSED_ION: PRECURSOR_M/Z 301.0738
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-0a4i-0091000000-b26b004678460e39d9db
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  180.0208 C12H4O2+ 2 180.0206 1.29
  193.0883 C14H11N+ 1 193.0886 -1.67
  216.0572 C16H8O+ 2 216.057 1
  228.0571 C14H11ClN+ 1 228.0575 -1.47
  229.0597 C12H9N2O3+ 4 229.0608 -4.53
  230.0545 C14H11[37]ClN+ 1 230.0551 -2.3
  245.0839 C14H14ClN2+ 1 245.084 -0.3
  255.0685 C15H12ClN2+ 1 255.0684 0.44
  256.0713 C15H13ClN2+ 1 256.0762 -19.14
  257.0653 C15H12ClNO+ 1 257.0602 19.97
  283.0632 C16H12ClN2O+ 1 283.0633 -0.26
  284.0662 C16H13ClN2O+ 1 284.0711 -17.22
  285.0602 C16H12ClNO2+ 1 285.0551 17.72
  286.0641 C15[13]CH12ClNO2+ 1 286.059 17.63
  301.0738 C16H14ClN2O2+ 1 301.0738 -0.19
  302.0765 C15[13]CH14ClN2O2+ 1 302.077 -1.66
  303.0714 C16H14[37]ClN2O2+ 1 303.0714 -0.19
  304.0737 C15[13]CH14[37]ClN2O2+ 1 304.0742 -1.64
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  180.0208 6152 34
  193.0883 1624 9
  216.0572 3352 18
  228.0571 9612 53
  229.0597 1340 7
  230.0545 2600 14
  245.0839 2036 11
  255.0685 178348 999
  256.0713 28056 157
  257.0653 50100 280
  283.0632 60924 341
  284.0662 9892 55
  285.0602 16616 93
  286.0641 2292 12
  301.0738 29200 164
  302.0765 6052 34
  303.0714 8728 49
  304.0737 1392 8
//